NMRWish Built-In TCL Functions
dynEnergy: Evaluate the energy at a given step of a simulated annealing molecular structure calculation.

dynEnergy: Calculate Energy & Forces.
Restraint sources:
Flag Argument Default Description
 -src pdbSrc Source of Structure.
 -bond bSrc Covalent Bonds.
 -dist dSrc Generic Distances.
 -angle aSrc Covalent Geometry Angles.
 -uangle uaSrc User-Supplied Angle Limits.
 -improper iSrc Planarity/Chirality Torsions.
 -torsion tSrc User-Supplied Torsion Limits.
 -j jSrc J-Couplings.
 -noe nSrc NOE Distances.
 -ds dsSrc Pairwise Symmetry Distances.
 -ac acSrc Atom Coord Constraints.
 -radGyr rgSrc Radius of gyration.
 -vdwex vdwSrc van der Waals exclusions.
 -dt dtSrc DELPHIC torsions.
 -dcList dcSrcList Dipolar Couplings for All Tensors.
 -pcs pcsSrc Pseudo-Contact Shifts.
 -hbond hbSrc Hydrogen Bonds.
 -dc dcSrc Dipolar Couplings.
 -dcA dcASrc Dipolar Couplings for Tensor A.
 -dcB dcBSrc Dipolar Couplings for Tensor B.
 -dcC dcCSrc Dipolar Couplings for Tensor C.
Force constant scaling factors:
 -bondFC bFC 1.0 Bond Force.
 -distFC dFC 1.0 Distance Force.
 -angleFC aFC 1.0 Angle Force.
 -uangleFC aFC 1.0 User Angle Force.
 -improperFC iFC 1.0 Improper Force.
 -torsionFC tFC 1.0 User Torsion Force.
 -jFC jFC 1.0 J-Coupling Force.
 -noeFC nFC 1.0 NOE Force.
 -dsFC dFC 1.0 DS Force.
 -acFC aFC 1.0 AC Force.
 -radGyrFC rFC 1.0 Radius of Gyr Force.
 -radGyrSize rSize 1.0 Radius of Gyr Size Scale.
 -hbondFC hFC 1.0 H-Bond Force.
 -dtFC tFC 1.0 Delphic Torsion Force.
 -dpFC pFC 1.0 Delphic Position Force.
 -dcFC dFC 1.0 Tensor A Dipolar Force.
 -dcAFC dFC 1.0 Tensor A Dipolar Force.
 -dcBFC dFC 1.0 Tensor B Dipolar Force.
 -dcCFC dFC 1.0 Tensor C Dipolar Force.
 -csFC cFC 1.0 Chemical Shift Force.
 -pcsFC pFC 1.0 Pseudo-Contact Shift Force.
 -vdwFC vFC 1.0 Van der Waals Force.
Van der Waals Settings:
 -vdwSize vSize 0.0 VDW Radius Scale.
 -vdwMin vMin 0.0 VDW Min Distance.
 -vdwMaxMove vMove 0.5 Max Move in Angstroms for Recalculation of Neighborhood.
 -vdwNeighborDist vDist 6.0 Size of Neighborhood, in Angtroms.
Notes:
  The forms -dcA -dcB etc are depricated in favor of -dcList


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